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High-Level correlated approach to the jellium surface energy, without uniform-electron-gas input

AuthorsConstantin, Lucian A.; Pitarke, José María ; Dobson, J. F.; García-Lekue, Aran; Perdew, J. P.
KeywordsElectron gas, Fermi gas (condensed matter)
Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
Exchange, correlation, dielectric and magnetic response functions, plasmons
Issue Date24-Jan-2008
PublisherAmerican Physical Society
CitationPhysical Review Letters 100, 036401 (2008).
AbstractWe resolve the long-standing controversy over the metal surface energy: Density-functional methods that require uniform-electron-gas input agree with each other, but not with high-level correlated calculations such as Fermi hypernetted chain and diffusion Monte Carlo calculations that predict the uniform-gas correlation energy. Here we apply the inhomogeneous Singwi-Tosi-Land-Sjölander method, and find that the density functionals are indeed reliable (because the surface energy is bulklike). Our work also vindicates the use of uniform-gas-based nonlocal kernels in time-dependent density-functional theory.
Description4 pp.-- PACS nrs.: 71.10.Ca, 71.15.Mb, 71.45.Gm.-- Pre-print available at: http://arxiv.org/abs/0710.5564.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevLett.100.036401
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